The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase

Journal of Computational Chemistry

Volumn 30, Issue 15, 2009, Pages 2466-2484

  Cerqueira, N M F S A ^a   Gonzalez, P J ^a   Brondino, C D ^b   Romao M J ^a   Romao C C ^c   Moura, I ^a   Moura, J J G ^a  

^a UNIVERSIDADE NOVA DE LISBOA   (Portugal)

^b UNIVERSIDAD NACIONAL DEL LITORAL   (Argentina)

^c INSTITUTO DE TECNOLOGIA QUÍMICA E BIOLÓGICA   (Portugal)

Author keywords

Catalytic mechanism; DFT; Molybdenum; Nitrate reductase

Indexed keywords

ACTIVE SITE; CATALYTIC MECHANISM; CATALYTIC MECHANISMS; COORDINATION SPHERE; DFT; DIRECT CONTACT; DITHIOLENE; ELECTRON TRANSFER; ENZYMATIC TURNOVER; NEGATIVE CHARGE; NITRATE BINDING; NITRATE REDUCTASE; NITRATE REDUCTION; OXIDATION STATE; PERIPLASMIC NITRATE REDUCTASE; REDOX CHEMISTRY; SULFUR ATOMS; SULFUR LIGANDS; WATER MOLECULE;

ATOMS; COMPLEXATION; ELECTRON TRANSITIONS; ENZYME ACTIVITY; IONS; LIGANDS; MOLECULES; NITRATES; OXIDATION; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER; PROTONS; QUANTUM CHEMISTRY; REDUCTION; SULFUR;

MOLYBDENUM;

LIGAND; MOLYBDENUM; NITRATE; NITRATE REDUCTASE; ORGANOMETALLIC COMPOUND; THIOL DERIVATIVE;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ENZYME ACTIVE SITE; METABOLISM; OXIDATION REDUCTION REACTION;

CATALYSIS; CATALYTIC DOMAIN; COMPUTER SIMULATION; LIGANDS; MODELS, CHEMICAL; MOLYBDENUM; NITRATE REDUCTASE; NITRATES; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; SULFHYDRYL COMPOUNDS;

EID: 70349913999     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21280     Document Type: Article

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